Showing metabocard for octadecaprenyl diphosphate (MMDBc0033077)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 04:33:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 22:25:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0033077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | octadecaprenyl diphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Octadecaprenyl diphosphate is a prenol lipid, specifically an isoprenoid-disphosphate. Prenol lipids are synthesized from the 5-carbon precursors isopentenyl diphosphate and dimethylallyl diphosphate that are produced mainly via the mevalonic acid pathway. Simple isoprenoids like Octadecaprenyl diphosphate are formed by the successive addition of C5 units.[Wikipedia] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00005634c2a30870>Mrv0541 02241222292D 116115 0 0 0 0 999 V2000 47.9408 -14.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9410 -13.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6555 -12.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6556 -11.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3703 -11.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0847 -11.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3705 -10.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0851 -10.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0851 -9.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7994 -9.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5138 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7997 -8.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5140 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5138 -6.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2284 -6.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9429 -6.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2284 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9429 -5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9430 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6575 -4.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3720 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6573 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3720 -2.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6550 -14.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3720 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0865 -1.6348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 55.8011 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.5155 -1.6348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 57.2299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.5155 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0865 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3000 -2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7290 -2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9430 -2.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5140 -5.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.0850 -7.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.6561 -10.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.0829 -14.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7973 -14.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5119 -14.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2261 -14.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0834 -13.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2266 -12.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.3681 -14.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7967 -15.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.2251 -14.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9393 -14.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6540 -14.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2254 -13.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5102 -14.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3672 -14.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0815 -14.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7962 -14.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3675 -13.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9388 -15.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6524 -14.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5092 -14.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2235 -14.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9382 -14.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5097 -13.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0810 -15.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7945 -14.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3669 -12.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0811 -13.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0804 -14.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6523 -13.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2230 -15.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3677 -11.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9402 -10.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6543 -10.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6536 -11.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2256 -10.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7961 -12.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 -9.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5135 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2275 -8.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2269 -9.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5141 -6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7988 -8.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3692 -10.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3712 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0853 -6.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8002 -6.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6562 -6.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3719 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9424 -7.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5132 -6.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2274 -6.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9423 -6.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7983 -6.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 -5.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0846 -7.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6553 -6.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3695 -6.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0843 -6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9405 -6.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6561 -5.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2266 -7.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7973 -6.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5115 -6.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2264 -6.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0824 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7981 -5.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3687 -7.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9393 -6.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6534 -6.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3683 -6.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2243 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9400 -5.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5107 -7.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0813 -6.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7954 -6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5102 -6.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3663 -6.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0820 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6526 -7.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 1 41 1 0 0 0 0 1 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 22 34 1 4 0 0 0 17 35 1 4 0 0 0 12 36 1 4 0 0 0 7 37 1 4 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 44 1 0 0 0 0 38 42 1 0 0 0 0 2 43 1 4 0 0 0 39 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 46 50 1 0 0 0 0 46 49 1 0 0 0 0 44 48 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 51 56 1 0 0 0 0 51 54 1 0 0 0 0 50 53 1 0 0 0 0 47 55 1 4 0 0 0 9 8 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 57 62 1 0 0 0 0 57 60 1 0 0 0 0 56 59 1 0 0 0 0 52 61 1 4 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 63 68 1 0 0 0 0 63 66 1 0 0 0 0 62 65 1 0 0 0 0 58 67 1 4 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 69 74 1 0 0 0 0 69 72 1 0 0 0 0 68 71 1 0 0 0 0 64 73 1 4 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 75 79 1 0 0 0 0 74 77 1 0 0 0 0 70 80 1 4 0 0 0 78 83 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 81 85 1 0 0 0 0 76 86 1 4 0 0 0 84 89 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 87 91 1 0 0 0 0 82 92 1 4 0 0 0 90 95 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 93 96 1 0 0 0 0 93 97 1 0 0 0 0 88 98 1 4 0 0 0 96101 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 99102 1 0 0 0 0 99103 1 0 0 0 0 94104 1 4 0 0 0 102107 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 105108 1 0 0 0 0 105109 1 0 0 0 0 100110 1 4 0 0 0 108113 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 111114 1 0 0 0 0 111115 1 0 0 0 0 106116 1 4 0 0 0 M END 3D SDF for #<Metabolite:0x00005634c2a30870>
Mrv0541 02241222292D
116115 0 0 0 0 999 V2000
47.9408 -14.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9410 -13.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6555 -12.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6556 -11.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3703 -11.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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50.0851 -9.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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51.5138 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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51.5138 -6.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0820 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75 79 1 0 0 0 0
74 77 1 0 0 0 0
70 80 1 4 0 0 0
78 83 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
81 85 1 0 0 0 0
76 86 1 4 0 0 0
84 89 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
87 90 1 0 0 0 0
87 91 1 0 0 0 0
82 92 1 4 0 0 0
90 95 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
93 96 1 0 0 0 0
93 97 1 0 0 0 0
88 98 1 4 0 0 0
96101 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
99103 1 0 0 0 0
94104 1 4 0 0 0
102107 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
105109 1 0 0 0 0
100110 1 4 0 0 0
108113 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
111115 1 0 0 0 0
106116 1 4 0 0 0
M END
> <DATABASE_ID>
MMDBc0033077
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)
> <INCHI_KEY>
WNICBRGZOCTJGZ-UHFFFAOYSA-N
> <FORMULA>
C90H148O7P2
> <MOLECULAR_WEIGHT>
1404.0814
> <EXACT_MASS>
1403.070030114
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
182.12945128546872
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({hydroxy[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.90
> <JCHEM_LOGP>
28.512447185666666
> <ALOGPS_LOGS>
-6.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1843406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
453.76949999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octadecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00005634c2a30870>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 89.489 -26.151 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 89.490 -24.611 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 90.824 -23.841 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 90.824 -22.301 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 92.158 -21.531 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 93.491 -22.302 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 92.158 -19.992 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 93.492 -19.222 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 93.492 -17.682 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 94.826 -16.912 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 96.159 -17.681 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 94.826 -15.371 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 96.159 -14.601 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 96.159 -13.061 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 97.493 -12.292 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 98.827 -13.061 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 97.493 -10.752 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 98.827 -9.982 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 98.827 -8.442 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 100.161 -7.671 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 101.494 -8.442 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 100.160 -6.131 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 101.494 -5.361 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 90.823 -26.921 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 101.494 -3.822 0.000 0.00 0.00 O+0 HETATM 26 P UNK 0 102.828 -3.052 0.000 0.00 0.00 P+0 HETATM 27 O UNK 0 104.162 -3.822 0.000 0.00 0.00 O+0 HETATM 28 P UNK 0 105.496 -3.052 0.000 0.00 0.00 P+0 HETATM 29 O UNK 0 106.829 -3.822 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 105.496 -1.511 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 102.828 -1.511 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 103.227 -4.539 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 105.894 -4.539 0.000 0.00 0.00 O+0 HETATM 34 H UNK 0 98.827 -5.362 0.000 0.00 0.00 H+0 HETATM 35 H UNK 0 96.159 -9.982 0.000 0.00 0.00 H+0 HETATM 36 H UNK 0 93.492 -14.601 0.000 0.00 0.00 H+0 HETATM 37 H UNK 0 90.825 -19.221 0.000 0.00 0.00 H+0 HETATM 38 C UNK 0 84.155 -26.148 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 85.488 -26.918 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 86.822 -26.149 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 88.155 -26.920 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 84.156 -24.608 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 88.156 -23.840 0.000 0.00 0.00 H+0 HETATM 44 C UNK 0 82.820 -26.917 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 85.487 -28.458 0.000 0.00 0.00 H+0 HETATM 46 C UNK 0 78.820 -26.145 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 80.153 -26.915 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 81.487 -26.146 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 78.821 -24.605 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 77.486 -26.914 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 73.485 -26.141 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 74.819 -26.912 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 76.153 -26.143 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 73.486 -24.602 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 80.152 -28.455 0.000 0.00 0.00 H+0 HETATM 56 C UNK 0 72.151 -26.911 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 68.151 -26.138 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 69.484 -26.909 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 70.818 -26.140 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 68.151 -24.598 0.000 0.00 0.00 C+0 HETATM 61 H UNK 0 74.818 -28.452 0.000 0.00 0.00 H+0 HETATM 62 C UNK 0 66.816 -26.907 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 64.152 -23.825 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 65.485 -24.597 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 65.483 -26.136 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 62.818 -24.594 0.000 0.00 0.00 C+0 HETATM 67 H UNK 0 69.483 -28.449 0.000 0.00 0.00 H+0 HETATM 68 C UNK 0 64.153 -22.285 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 61.488 -19.203 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 62.821 -19.974 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 62.820 -21.514 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 60.154 -19.971 0.000 0.00 0.00 C+0 HETATM 73 H UNK 0 66.819 -23.828 0.000 0.00 0.00 H+0 HETATM 74 C UNK 0 61.490 -17.663 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 58.825 -14.581 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 60.158 -15.352 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 60.157 -16.892 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 58.826 -13.041 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 57.491 -15.349 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 64.156 -19.205 0.000 0.00 0.00 H+0 HETATM 81 C UNK 0 54.826 -12.267 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 56.159 -13.038 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 57.494 -12.269 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 53.492 -13.036 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 54.828 -10.727 0.000 0.00 0.00 C+0 HETATM 86 H UNK 0 61.492 -14.583 0.000 0.00 0.00 H+0 HETATM 87 C UNK 0 49.491 -12.261 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 50.824 -13.033 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 52.159 -12.264 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 48.157 -13.030 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 49.493 -10.722 0.000 0.00 0.00 C+0 HETATM 92 H UNK 0 56.158 -14.578 0.000 0.00 0.00 H+0 HETATM 93 C UNK 0 44.157 -12.256 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 45.490 -13.028 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 46.824 -12.259 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 42.822 -13.025 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 44.158 -10.717 0.000 0.00 0.00 C+0 HETATM 98 H UNK 0 50.823 -14.573 0.000 0.00 0.00 H+0 HETATM 99 C UNK 0 38.822 -12.251 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 40.155 -13.023 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 41.489 -12.254 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 37.487 -13.020 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 38.823 -10.711 0.000 0.00 0.00 C+0 HETATM 104 H UNK 0 45.488 -14.567 0.000 0.00 0.00 H+0 HETATM 105 C UNK 0 33.487 -12.246 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 34.820 -13.017 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 36.154 -12.249 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 32.152 -13.015 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 33.488 -10.706 0.000 0.00 0.00 C+0 HETATM 110 H UNK 0 40.153 -14.563 0.000 0.00 0.00 H+0 HETATM 111 C UNK 0 28.152 -12.241 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 29.485 -13.012 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 30.819 -12.243 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 26.817 -13.010 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 28.153 -10.701 0.000 0.00 0.00 C+0 HETATM 116 H UNK 0 34.818 -14.557 0.000 0.00 0.00 H+0 CONECT 1 2 41 24 CONECT 2 1 3 43 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 37 CONECT 8 7 9 CONECT 9 10 8 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 36 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 35 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 34 CONECT 23 22 25 CONECT 24 1 CONECT 25 23 26 CONECT 26 25 27 31 32 CONECT 27 26 28 CONECT 28 27 29 30 33 CONECT 29 28 CONECT 30 28 CONECT 31 26 CONECT 32 26 CONECT 33 28 CONECT 34 22 CONECT 35 17 CONECT 36 12 CONECT 37 7 CONECT 38 39 44 42 CONECT 39 38 40 45 CONECT 40 39 41 CONECT 41 1 40 CONECT 42 38 CONECT 43 2 CONECT 44 38 48 CONECT 45 39 CONECT 46 47 50 49 CONECT 47 46 48 55 CONECT 48 47 44 CONECT 49 46 CONECT 50 46 53 CONECT 51 52 56 54 CONECT 52 51 53 61 CONECT 53 52 50 CONECT 54 51 CONECT 55 47 CONECT 56 51 59 CONECT 57 58 62 60 CONECT 58 57 59 67 CONECT 59 58 56 CONECT 60 57 CONECT 61 52 CONECT 62 57 65 CONECT 63 64 68 66 CONECT 64 63 65 73 CONECT 65 64 62 CONECT 66 63 CONECT 67 58 CONECT 68 63 71 CONECT 69 70 74 72 CONECT 70 69 71 80 CONECT 71 70 68 CONECT 72 69 CONECT 73 64 CONECT 74 69 77 CONECT 75 76 78 79 CONECT 76 75 77 86 CONECT 77 76 74 CONECT 78 75 83 CONECT 79 75 CONECT 80 70 CONECT 81 82 84 85 CONECT 82 81 83 92 CONECT 83 78 82 CONECT 84 81 89 CONECT 85 81 CONECT 86 76 CONECT 87 88 90 91 CONECT 88 87 89 98 CONECT 89 84 88 CONECT 90 87 95 CONECT 91 87 CONECT 92 82 CONECT 93 94 96 97 CONECT 94 93 95 104 CONECT 95 90 94 CONECT 96 93 101 CONECT 97 93 CONECT 98 88 CONECT 99 100 102 103 CONECT 100 99 101 110 CONECT 101 96 100 CONECT 102 99 107 CONECT 103 99 CONECT 104 94 CONECT 105 106 108 109 CONECT 106 105 107 116 CONECT 107 102 106 CONECT 108 105 113 CONECT 109 105 CONECT 110 100 CONECT 111 112 114 115 CONECT 112 111 113 CONECT 113 108 112 CONECT 114 111 CONECT 115 111 CONECT 116 106 MASTER 0 0 0 0 0 0 0 0 116 0 230 0 END SMILES for #<Metabolite:0x00005634c2a30870>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C INCHI for #<Metabolite:0x00005634c2a30870>InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93) 3D Structure for #<Metabolite:0x00005634c2a30870> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C90H148O7P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1404.0814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1403.070030114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | ({hydroxy[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | octadecaprenyl diphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WNICBRGZOCTJGZ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Bactoprenol diphosphates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 74956400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 53035 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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